data_AVS_bmrb_pdb_report_50022 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 50022 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 98 ILE Anomalous Suspicious Suspicious Consistent Anomalous Consistent "CB > CD1" 0.9970 50022 1 1 1 1 111 LEU Anomalous Suspicious Consistent Consistent Anomalous Consistent . . 50022 1 1 1 1 130 LEU Anomalous Suspicious Consistent Consistent Anomalous Suspicious . . 50022 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 98 ILE CA 52.074 S 61.61 2.68 3.7339e-04 50022 1 1 1 1 98 ILE CB 29.132 S 38.63 2.02 2.5765e-06 50022 1 1 1 1 98 ILE CD1 41.227 A 13.43 1.67 3.2946e-62 50022 1 1 1 1 98 ILE H 8.663 . 8.28 0.68 5.7327e-01 50022 1 1 1 1 98 ILE N 125.556 . 121.46 4.28 3.3856e-01 50022 1 1 1 1 111 LEU CA 41.364 A 55.62 2.13 2.1870e-11 50022 1 1 1 1 111 LEU H 8.877 . 8.23 0.65 3.1955e-01 50022 1 1 1 1 111 LEU N 112.578 . 121.86 3.9 1.7313e-02 50022 1 1 1 1 130 LEU CA 42.988 A 55.62 2.13 3.0198e-09 50022 1 1 1 1 130 LEU H 8.285 . 8.23 0.65 9.3257e-01 50022 1 1 1 1 130 LEU N 107.278 S 121.86 3.9 1.8477e-04 50022 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 98 ILE CYS 0.41 50022 1 1 1 1 98 ILE LYS 0.37 50022 1 1 1 1 98 ILE LEU 0.14 50022 1 1 1 1 98 ILE ARG 0.05 50022 1 1 1 1 111 LEU ASP 0.29 50022 1 1 1 1 111 LEU LYS 0.19 50022 1 1 1 1 111 LEU PHE 0.19 50022 1 1 1 1 111 LEU TYR 0.13 50022 1 1 1 1 111 LEU ILE 0.06 50022 1 1 1 1 111 LEU CYS 0.05 50022 1 1 1 1 111 LEU ASN 0.04 50022 1 1 1 1 111 LEU ARG 0.01 50022 1 1 1 1 130 LEU ARG 0.5 50022 1 1 1 1 130 LEU ASP 0.11 50022 1 1 1 1 130 LEU LYS 0.1 50022 1 1 1 1 130 LEU PHE 0.09 50022 1 1 1 1 130 LEU TYR 0.05 50022 1 1 1 1 130 LEU CYS 0.04 50022 1 1 1 1 130 LEU GLY 0.04 50022 1 1 1 1 130 LEU ILE 0.01 50022 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 50022 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 2011-12-10 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 50022 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 50022 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 50022 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 50022 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_